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37 /* Half-width SIMD operations are required here.
38 * As the 4xn kernels are the "standard" kernels and some special operations
39 * are required only here, we define those in nbnxn_kernel_simd_utils_...
41 * Half-width SIMD real type:
44 * Half-width SIMD operations
45 * Load reals at half-width aligned pointer b into half-width SIMD register a:
47 * Set all entries in half-width SIMD register *a to b:
49 * Load one real at b and one real at b+1 into halves of a, respectively:
50 * gmx_load1p1_pr(a, b)
51 * Load reals at half-width aligned pointer b into two halves of a:
53 * Store half-width SIMD register b into half width aligned memory a:
57 * Sum over 4 half SIMD registers:
59 * Sum the elements of halfs of each input register and store sums in out:
60 * gmx_mm_transpose_sum4h_pr(a, b)
61 * Extract two half-width registers *b, *c from a full width register a:
62 * gmx_pr_to_2hpr(a, b, c)
67 const nbnxn_ci_t *nbln;
68 const nbnxn_cj_t *l_cj;
73 const real *nbfp0, *nbfp1, *nbfp2 = NULL, *nbfp3 = NULL;
78 gmx_bool do_LJ, half_LJ, do_coul, do_self;
79 int sci, scix, sciy, sciz, sci2;
80 int cjind0, cjind1, cjind;
85 int egps_ishift, egps_imask;
86 int egps_jshift, egps_jmask, egps_jstride;
88 real *vvdwtp[UNROLLI];
92 gmx_simd_real_t shX_S;
93 gmx_simd_real_t shY_S;
94 gmx_simd_real_t shZ_S;
95 gmx_simd_real_t ix_S0, iy_S0, iz_S0;
96 gmx_simd_real_t ix_S2, iy_S2, iz_S2;
97 gmx_simd_real_t fix_S0, fiy_S0, fiz_S0;
98 gmx_simd_real_t fix_S2, fiy_S2, fiz_S2;
99 /* We use an i-force SIMD register width of 4 */
100 /* The simd4 stuff might be defined in nbnxn_kernel_simd_utils.h */
101 gmx_simd4_real_t fix_S, fiy_S, fiz_S;
103 gmx_simd_real_t diagonal_jmi_S;
104 #if UNROLLI == UNROLLJ
105 gmx_simd_bool_t diagonal_mask_S0, diagonal_mask_S2;
107 gmx_simd_bool_t diagonal_mask0_S0, diagonal_mask0_S2;
108 gmx_simd_bool_t diagonal_mask1_S0, diagonal_mask1_S2;
111 unsigned *exclusion_filter;
112 gmx_exclfilter filter_S0, filter_S2;
114 gmx_simd_real_t zero_S = gmx_simd_set1_r(0.0);
116 gmx_simd_real_t one_S = gmx_simd_set1_r(1.0);
117 gmx_simd_real_t iq_S0 = gmx_simd_setzero_r();
118 gmx_simd_real_t iq_S2 = gmx_simd_setzero_r();
121 gmx_simd_real_t mrc_3_S;
123 gmx_simd_real_t hrc_3_S, moh_rc_S;
128 /* Coulomb table variables */
129 gmx_simd_real_t invtsp_S;
130 const real *tab_coul_F;
132 const real *tab_coul_V;
134 /* Thread-local working buffers for force and potential lookups */
135 int ti0_array[2*GMX_SIMD_REAL_WIDTH], *ti0 = NULL;
136 int ti2_array[2*GMX_SIMD_REAL_WIDTH], *ti2 = NULL;
138 gmx_simd_real_t mhalfsp_S;
142 #ifdef CALC_COUL_EWALD
143 gmx_simd_real_t beta2_S, beta_S;
146 #if defined CALC_ENERGIES && (defined CALC_COUL_EWALD || defined CALC_COUL_TAB)
147 gmx_simd_real_t sh_ewald_S;
150 #if defined LJ_CUT && defined CALC_ENERGIES
151 gmx_simd_real_t p6_cpot_S, p12_cpot_S;
154 gmx_simd_real_t rswitch_S;
155 gmx_simd_real_t swV3_S, swV4_S, swV5_S;
156 gmx_simd_real_t swF2_S, swF3_S, swF4_S;
158 #ifdef LJ_FORCE_SWITCH
159 gmx_simd_real_t rswitch_S;
160 gmx_simd_real_t p6_fc2_S, p6_fc3_S;
161 gmx_simd_real_t p12_fc2_S, p12_fc3_S;
163 gmx_simd_real_t p6_vc3_S, p6_vc4_S;
164 gmx_simd_real_t p12_vc3_S, p12_vc4_S;
165 gmx_simd_real_t p6_6cpot_S, p12_12cpot_S;
169 real lj_ewaldcoeff2, lj_ewaldcoeff6_6;
170 gmx_simd_real_t mone_S, half_S, lje_c2_S, lje_c6_6_S, lje_vc_S;
176 gmx_simd_real_t hsig_i_S0, seps_i_S0;
177 gmx_simd_real_t hsig_i_S2, seps_i_S2;
180 real pvdw_array[2*UNROLLI*UNROLLJ+GMX_SIMD_REAL_WIDTH];
181 real *pvdw_c6, *pvdw_c12;
182 gmx_simd_real_t c6_S0, c12_S0;
183 gmx_simd_real_t c6_S2, c12_S2;
186 #if defined LJ_COMB_GEOM || defined LJ_EWALD_GEOM
189 gmx_simd_real_t c6s_S0, c12s_S0;
190 gmx_simd_real_t c6s_S2 = gmx_simd_setzero_r();
191 gmx_simd_real_t c12s_S2 = gmx_simd_setzero_r();
193 #endif /* LJ_COMB_LB */
195 gmx_simd_real_t vctot_S, Vvdwtot_S;
196 gmx_simd_real_t sixth_S, twelveth_S;
198 gmx_simd_real_t avoid_sing_S;
199 gmx_simd_real_t rc2_S;
200 #ifdef VDW_CUTOFF_CHECK
201 gmx_simd_real_t rcvdw2_S;
210 #if defined LJ_COMB_GEOM || defined LJ_COMB_LB || defined LJ_EWALD_GEOM
213 #if !(defined LJ_COMB_GEOM || defined LJ_COMB_LB)
214 /* No combination rule used */
215 nbfp_ptr = (4 == nbfp_stride) ? nbat->nbfp_s4 : nbat->nbfp;
218 /* Load j-i for the first i */
219 diagonal_jmi_S = gmx_simd_load_r(nbat->simd_2xnn_diagonal_j_minus_i);
220 /* Generate all the diagonal masks as comparison results */
221 #if UNROLLI == UNROLLJ
222 diagonal_mask_S0 = gmx_simd_cmplt_r(zero_S, diagonal_jmi_S);
223 diagonal_jmi_S = gmx_simd_sub_r(diagonal_jmi_S, one_S);
224 diagonal_jmi_S = gmx_simd_sub_r(diagonal_jmi_S, one_S);
225 diagonal_mask_S2 = gmx_simd_cmplt_r(zero_S, diagonal_jmi_S);
227 #if 2*UNROLLI == UNROLLJ
228 diagonal_mask0_S0 = gmx_simd_cmplt_r(zero_S, diagonal_jmi_S);
229 diagonal_jmi_S = gmx_simd_sub_r(diagonal_jmi_S, one_S);
230 diagonal_jmi_S = gmx_simd_sub_r(diagonal_jmi_S, one_S);
231 diagonal_mask0_S2 = gmx_simd_cmplt_r(zero_S, diagonal_jmi_S);
232 diagonal_jmi_S = gmx_simd_sub_r(diagonal_jmi_S, one_S);
233 diagonal_jmi_S = gmx_simd_sub_r(diagonal_jmi_S, one_S);
234 diagonal_mask1_S0 = gmx_simd_cmplt_r(zero_S, diagonal_jmi_S);
235 diagonal_jmi_S = gmx_simd_sub_r(diagonal_jmi_S, one_S);
236 diagonal_jmi_S = gmx_simd_sub_r(diagonal_jmi_S, one_S);
237 diagonal_mask1_S2 = gmx_simd_cmplt_r(zero_S, diagonal_jmi_S);
241 /* Load masks for topology exclusion masking. filter_stride is
242 static const, so the conditional will be optimized away. */
243 if (1 == filter_stride)
245 exclusion_filter = nbat->simd_exclusion_filter1;
247 else /* (2 == filter_stride) */
249 exclusion_filter = nbat->simd_exclusion_filter2;
252 /* Here we cast the exclusion filters from unsigned * to int * or real *.
253 * Since we only check bits, the actual value they represent does not
254 * matter, as long as both filter and mask data are treated the same way.
256 filter_S0 = gmx_load_exclusion_filter(exclusion_filter + 0*2*UNROLLJ*filter_stride);
257 filter_S2 = gmx_load_exclusion_filter(exclusion_filter + 1*2*UNROLLJ*filter_stride);
260 /* Reaction-field constants */
261 mrc_3_S = gmx_simd_set1_r(-2*ic->k_rf);
263 hrc_3_S = gmx_simd_set1_r(ic->k_rf);
264 moh_rc_S = gmx_simd_set1_r(-ic->c_rf);
269 /* Generate aligned table index pointers */
270 ti0 = prepare_table_load_buffer(ti0_array);
271 ti2 = prepare_table_load_buffer(ti2_array);
273 invtsp_S = gmx_simd_set1_r(ic->tabq_scale);
275 mhalfsp_S = gmx_simd_set1_r(-0.5/ic->tabq_scale);
279 tab_coul_F = ic->tabq_coul_FDV0;
281 tab_coul_F = ic->tabq_coul_F;
282 tab_coul_V = ic->tabq_coul_V;
284 #endif /* CALC_COUL_TAB */
286 #ifdef CALC_COUL_EWALD
287 beta2_S = gmx_simd_set1_r(ic->ewaldcoeff_q*ic->ewaldcoeff_q);
288 beta_S = gmx_simd_set1_r(ic->ewaldcoeff_q);
291 #if (defined CALC_COUL_TAB || defined CALC_COUL_EWALD) && defined CALC_ENERGIES
292 sh_ewald_S = gmx_simd_set1_r(ic->sh_ewald);
295 /* LJ function constants */
296 #if defined CALC_ENERGIES || defined LJ_POT_SWITCH
297 sixth_S = gmx_simd_set1_r(1.0/6.0);
298 twelveth_S = gmx_simd_set1_r(1.0/12.0);
301 #if defined LJ_CUT && defined CALC_ENERGIES
302 /* We shift the potential by cpot, which can be zero */
303 p6_cpot_S = gmx_simd_set1_r(ic->dispersion_shift.cpot);
304 p12_cpot_S = gmx_simd_set1_r(ic->repulsion_shift.cpot);
307 rswitch_S = gmx_simd_set1_r(ic->rvdw_switch);
308 swV3_S = gmx_simd_set1_r(ic->vdw_switch.c3);
309 swV4_S = gmx_simd_set1_r(ic->vdw_switch.c4);
310 swV5_S = gmx_simd_set1_r(ic->vdw_switch.c5);
311 swF2_S = gmx_simd_set1_r(3*ic->vdw_switch.c3);
312 swF3_S = gmx_simd_set1_r(4*ic->vdw_switch.c4);
313 swF4_S = gmx_simd_set1_r(5*ic->vdw_switch.c5);
315 #ifdef LJ_FORCE_SWITCH
316 rswitch_S = gmx_simd_set1_r(ic->rvdw_switch);
317 p6_fc2_S = gmx_simd_set1_r(ic->dispersion_shift.c2);
318 p6_fc3_S = gmx_simd_set1_r(ic->dispersion_shift.c3);
319 p12_fc2_S = gmx_simd_set1_r(ic->repulsion_shift.c2);
320 p12_fc3_S = gmx_simd_set1_r(ic->repulsion_shift.c3);
323 gmx_simd_real_t mthird_S = gmx_simd_set1_r(-1.0/3.0);
324 gmx_simd_real_t mfourth_S = gmx_simd_set1_r(-1.0/4.0);
326 p6_vc3_S = gmx_simd_mul_r(mthird_S, p6_fc2_S);
327 p6_vc4_S = gmx_simd_mul_r(mfourth_S, p6_fc3_S);
328 p6_6cpot_S = gmx_simd_set1_r(ic->dispersion_shift.cpot/6);
329 p12_vc3_S = gmx_simd_mul_r(mthird_S, p12_fc2_S);
330 p12_vc4_S = gmx_simd_mul_r(mfourth_S, p12_fc3_S);
331 p12_12cpot_S = gmx_simd_set1_r(ic->repulsion_shift.cpot/12);
336 mone_S = gmx_simd_set1_r(-1.0);
337 half_S = gmx_simd_set1_r(0.5);
338 lj_ewaldcoeff2 = ic->ewaldcoeff_lj*ic->ewaldcoeff_lj;
339 lj_ewaldcoeff6_6 = lj_ewaldcoeff2*lj_ewaldcoeff2*lj_ewaldcoeff2/6;
340 lje_c2_S = gmx_simd_set1_r(lj_ewaldcoeff2);
341 lje_c6_6_S = gmx_simd_set1_r(lj_ewaldcoeff6_6);
342 /* Determine the grid potential at the cut-off */
343 lje_vc_S = gmx_simd_set1_r(ic->sh_lj_ewald);
346 /* The kernel either supports rcoulomb = rvdw or rcoulomb >= rvdw */
347 rc2_S = gmx_simd_set1_r(ic->rcoulomb*ic->rcoulomb);
348 #ifdef VDW_CUTOFF_CHECK
349 rcvdw2_S = gmx_simd_set1_r(ic->rvdw*ic->rvdw);
352 avoid_sing_S = gmx_simd_set1_r(NBNXN_AVOID_SING_R2_INC);
357 shiftvec = shift_vec[0];
361 pvdw_c6 = gmx_simd_align_r(pvdw_array);
362 pvdw_c12 = pvdw_c6 + UNROLLI*UNROLLJ;
364 for (jp = 0; jp < UNROLLJ; jp++)
366 pvdw_c6 [0*UNROLLJ+jp] = nbat->nbfp[0*2];
367 pvdw_c6 [1*UNROLLJ+jp] = nbat->nbfp[0*2];
368 pvdw_c6 [2*UNROLLJ+jp] = nbat->nbfp[0*2];
369 pvdw_c6 [3*UNROLLJ+jp] = nbat->nbfp[0*2];
371 pvdw_c12[0*UNROLLJ+jp] = nbat->nbfp[0*2+1];
372 pvdw_c12[1*UNROLLJ+jp] = nbat->nbfp[0*2+1];
373 pvdw_c12[2*UNROLLJ+jp] = nbat->nbfp[0*2+1];
374 pvdw_c12[3*UNROLLJ+jp] = nbat->nbfp[0*2+1];
376 c6_S0 = gmx_simd_load_r(pvdw_c6 +0*UNROLLJ);
377 c6_S1 = gmx_simd_load_r(pvdw_c6 +1*UNROLLJ);
378 c6_S2 = gmx_simd_load_r(pvdw_c6 +2*UNROLLJ);
379 c6_S3 = gmx_simd_load_r(pvdw_c6 +3*UNROLLJ);
381 c12_S0 = gmx_simd_load_r(pvdw_c12+0*UNROLLJ);
382 c12_S1 = gmx_simd_load_r(pvdw_c12+1*UNROLLJ);
383 c12_S2 = gmx_simd_load_r(pvdw_c12+2*UNROLLJ);
384 c12_S3 = gmx_simd_load_r(pvdw_c12+3*UNROLLJ);
385 #endif /* FIX_LJ_C */
388 egps_ishift = nbat->neg_2log;
389 egps_imask = (1<<egps_ishift) - 1;
390 egps_jshift = 2*nbat->neg_2log;
391 egps_jmask = (1<<egps_jshift) - 1;
392 egps_jstride = (UNROLLJ>>1)*UNROLLJ;
393 /* Major division is over i-particle energy groups, determine the stride */
394 Vstride_i = nbat->nenergrp*(1<<nbat->neg_2log)*egps_jstride;
400 for (n = 0; n < nbl->nci; n++)
404 ish = (nbln->shift & NBNXN_CI_SHIFT);
406 cjind0 = nbln->cj_ind_start;
407 cjind1 = nbln->cj_ind_end;
409 ci_sh = (ish == CENTRAL ? ci : -1);
411 shX_S = gmx_simd_load1_r(shiftvec+ish3);
412 shY_S = gmx_simd_load1_r(shiftvec+ish3+1);
413 shZ_S = gmx_simd_load1_r(shiftvec+ish3+2);
420 sci = (ci>>1)*STRIDE;
421 scix = sci*DIM + (ci & 1)*(STRIDE>>1);
422 sci2 = sci*2 + (ci & 1)*(STRIDE>>1);
423 sci += (ci & 1)*(STRIDE>>1);
426 /* We have 5 LJ/C combinations, but use only three inner loops,
427 * as the other combinations are unlikely and/or not much faster:
428 * inner half-LJ + C for half-LJ + C / no-LJ + C
429 * inner LJ + C for full-LJ + C
430 * inner LJ for full-LJ + no-C / half-LJ + no-C
432 do_LJ = (nbln->shift & NBNXN_CI_DO_LJ(0));
433 do_coul = (nbln->shift & NBNXN_CI_DO_COUL(0));
434 half_LJ = ((nbln->shift & NBNXN_CI_HALF_LJ(0)) || !do_LJ) && do_coul;
442 egps_i = nbat->energrp[ci];
446 for (ia = 0; ia < UNROLLI; ia++)
448 egp_ia = (egps_i >> (ia*egps_ishift)) & egps_imask;
449 vvdwtp[ia] = Vvdw + egp_ia*Vstride_i;
450 vctp[ia] = Vc + egp_ia*Vstride_i;
457 if (do_self && l_cj[nbln->cj_ind_start].cj == ci_sh)
460 if (do_self && l_cj[nbln->cj_ind_start].cj == (ci_sh>>1))
469 Vc_sub_self = 0.5*ic->c_rf;
473 Vc_sub_self = 0.5*tab_coul_F[2];
475 Vc_sub_self = 0.5*tab_coul_V[0];
478 #ifdef CALC_COUL_EWALD
480 Vc_sub_self = 0.5*ic->ewaldcoeff_q*M_2_SQRTPI;
483 for (ia = 0; ia < UNROLLI; ia++)
489 vctp[ia][((egps_i>>(ia*egps_ishift)) & egps_imask)*egps_jstride]
493 -= facel*qi*qi*Vc_sub_self;
501 for (ia = 0; ia < UNROLLI; ia++)
505 c6_i = nbat->nbfp[nbat->type[sci+ia]*(nbat->ntype + 1)*2]/6;
507 vvdwtp[ia][((egps_i>>(ia*egps_ishift)) & egps_imask)*egps_jstride]
511 += 0.5*c6_i*lj_ewaldcoeff6_6;
514 #endif /* LJ_EWALD */
518 /* Load i atom data */
519 sciy = scix + STRIDE;
520 sciz = sciy + STRIDE;
521 gmx_load1p1_pr(&ix_S0, x+scix);
522 gmx_load1p1_pr(&ix_S2, x+scix+2);
523 gmx_load1p1_pr(&iy_S0, x+sciy);
524 gmx_load1p1_pr(&iy_S2, x+sciy+2);
525 gmx_load1p1_pr(&iz_S0, x+sciz);
526 gmx_load1p1_pr(&iz_S2, x+sciz+2);
527 ix_S0 = gmx_simd_add_r(ix_S0, shX_S);
528 ix_S2 = gmx_simd_add_r(ix_S2, shX_S);
529 iy_S0 = gmx_simd_add_r(iy_S0, shY_S);
530 iy_S2 = gmx_simd_add_r(iy_S2, shY_S);
531 iz_S0 = gmx_simd_add_r(iz_S0, shZ_S);
532 iz_S2 = gmx_simd_add_r(iz_S2, shZ_S);
536 gmx_simd_real_t facel_S;
538 facel_S = gmx_simd_set1_r(facel);
540 gmx_load1p1_pr(&iq_S0, q+sci);
541 gmx_load1p1_pr(&iq_S2, q+sci+2);
542 iq_S0 = gmx_simd_mul_r(facel_S, iq_S0);
543 iq_S2 = gmx_simd_mul_r(facel_S, iq_S2);
547 gmx_load1p1_pr(&hsig_i_S0, ljc+sci2+0);
548 gmx_load1p1_pr(&hsig_i_S2, ljc+sci2+2);
549 gmx_load1p1_pr(&seps_i_S0, ljc+sci2+STRIDE+0);
550 gmx_load1p1_pr(&seps_i_S2, ljc+sci2+STRIDE+2);
553 gmx_load1p1_pr(&c6s_S0, ljc+sci2+0);
556 gmx_load1p1_pr(&c6s_S2, ljc+sci2+2);
558 gmx_load1p1_pr(&c12s_S0, ljc+sci2+STRIDE+0);
561 gmx_load1p1_pr(&c12s_S2, ljc+sci2+STRIDE+2);
564 nbfp0 = nbfp_ptr + type[sci ]*nbat->ntype*nbfp_stride;
565 nbfp1 = nbfp_ptr + type[sci+1]*nbat->ntype*nbfp_stride;
568 nbfp2 = nbfp_ptr + type[sci+2]*nbat->ntype*nbfp_stride;
569 nbfp3 = nbfp_ptr + type[sci+3]*nbat->ntype*nbfp_stride;
574 /* We need the geometrically combined C6 for the PME grid correction */
575 gmx_load1p1_pr(&c6s_S0, ljc+sci2+0);
578 gmx_load1p1_pr(&c6s_S2, ljc+sci2+2);
582 /* Zero the potential energy for this list */
583 Vvdwtot_S = gmx_simd_setzero_r();
584 vctot_S = gmx_simd_setzero_r();
586 /* Clear i atom forces */
587 fix_S0 = gmx_simd_setzero_r();
588 fix_S2 = gmx_simd_setzero_r();
589 fiy_S0 = gmx_simd_setzero_r();
590 fiy_S2 = gmx_simd_setzero_r();
591 fiz_S0 = gmx_simd_setzero_r();
592 fiz_S2 = gmx_simd_setzero_r();
596 /* Currently all kernels use (at least half) LJ */
600 /* Coulomb: all i-atoms, LJ: first half i-atoms */
604 while (cjind < cjind1 && nbl->cj[cjind].excl != NBNXN_INTERACTION_MASK_ALL)
606 #include "nbnxn_kernel_simd_2xnn_inner.h"
610 for (; (cjind < cjind1); cjind++)
612 #include "nbnxn_kernel_simd_2xnn_inner.h"
619 /* Coulomb: all i-atoms, LJ: all i-atoms */
622 while (cjind < cjind1 && nbl->cj[cjind].excl != NBNXN_INTERACTION_MASK_ALL)
624 #include "nbnxn_kernel_simd_2xnn_inner.h"
628 for (; (cjind < cjind1); cjind++)
630 #include "nbnxn_kernel_simd_2xnn_inner.h"
636 /* Coulomb: none, LJ: all i-atoms */
638 while (cjind < cjind1 && nbl->cj[cjind].excl != NBNXN_INTERACTION_MASK_ALL)
640 #include "nbnxn_kernel_simd_2xnn_inner.h"
644 for (; (cjind < cjind1); cjind++)
646 #include "nbnxn_kernel_simd_2xnn_inner.h"
650 ninner += cjind1 - cjind0;
652 /* Add accumulated i-forces to the force array */
653 fix_S = gmx_mm_transpose_sum4h_pr(fix_S0, fix_S2);
654 gmx_simd4_store_r(f+scix, gmx_simd4_add_r(fix_S, gmx_simd4_load_r(f+scix)));
656 fiy_S = gmx_mm_transpose_sum4h_pr(fiy_S0, fiy_S2);
657 gmx_simd4_store_r(f+sciy, gmx_simd4_add_r(fiy_S, gmx_simd4_load_r(f+sciy)));
659 fiz_S = gmx_mm_transpose_sum4h_pr(fiz_S0, fiz_S2);
660 gmx_simd4_store_r(f+sciz, gmx_simd4_add_r(fiz_S, gmx_simd4_load_r(f+sciz)));
662 #ifdef CALC_SHIFTFORCES
663 fshift[ish3+0] += gmx_simd4_reduce_r(fix_S);
664 fshift[ish3+1] += gmx_simd4_reduce_r(fiy_S);
665 fshift[ish3+2] += gmx_simd4_reduce_r(fiz_S);
671 *Vc += gmx_simd_reduce_r(vctot_S);
673 *Vvdw += gmx_simd_reduce_r(Vvdwtot_S);
676 /* Outer loop uses 6 flops/iteration */
680 printf("atom pairs %d\n", npair);